2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

C130H146F8O32S8 — CID 158543025

About 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate

2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (PubChem CID 158543025) has the molecular formula C130H146F8O32S8 and a molecular weight of 2629.09 g/mol. Its IUPAC name is 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• PubChem CID: 158543025
• Molecular Formula: C130H146F8O32S8
• Molecular Weight: 2629.09 g/mol
• Exact Mass: 2626.74
• IUPAC Name: 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate
• SMILES: CC(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.CC(C)C(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.CC(Oc1ccc([S+](c2ccc(OC(=O)C(C)(C)C)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CCCCC3)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C35H40F2O8S2.C33H38F2O8S2.C32H36F2O8S2.C30H32F2O8S2/c1-24(35(36,37)47(39,40)41)44-27-12-18-30(19-13-27)46(29-16-10-26(11-17-29)34(4)23-42-33(2,3)22-43-34)31-20-14-28(15-21-31)45-32(38)25-8-6-5-7-9-25;1-22(33(34,35)45(37,38)39)42-24-10-16-27(17-11-24)44(28-18-12-25(13-19-28)43-29(36)30(2,3)4)26-14-8-23(9-15-26)32(7)21-40-31(5,6)20-41-32;1-21(2)29(35)42-25-11-17-28(18-12-25)43(26-13-7-23(8-14-26)31(6)20-39-30(4,5)19-40-31)27-15-9-24(10-16-27)41-22(3)32(33,34)44(36,37)38;1-20(30(31,32)42(34,35)36)39-23-8-14-26(15-9-23)41(27-16-10-24(11-17-27)40-21(2)33)25-12-6-22(7-13-25)29(5)19-37-28(3,4)18-38-29/h10-21,24-25H,5-9,22-23H2,1-4H3;8-19,22H,20-21H2,1-7H3;7-18,21-22H,19-20H2,1-6H3;6-17,20H,18-19H2,1-5H3
• InChIKey: HOTLJKQEQNISMV-UHFFFAOYSA-N
• XLogP: 25.84
• TPSA: 444.76 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2629.09
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The IUPAC name of 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate (CID 158543025) is 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate.

What is the SMILES notation for 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The canonical SMILES for 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is CC(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.CC(C)C(=O)Oc1ccc([S+](c2ccc(OC(C)C(F)(F)S(=O)(=O)[O-])cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1.CC(Oc1ccc([S+](c2ccc(OC(=O)C(C)(C)C)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].CC(Oc1ccc([S+](c2ccc(OC(=O)C3CCCCC3)cc2)c2ccc(C3(C)COC(C)(C)CO3)cc2)cc1)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

The InChIKey is HOTLJKQEQNISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2O8S2.C33H38F2O8S2.C32H36F2O8S2.C30H32F2O8S2/c1-24(35(36,37)47(39,40)41)44-27-12-18-30(19-13-27)46(29-16-10-26(11-17-29)34(4)23-42-33(2,3)22-43-34)31-20-14-28(15-21-31)45-32(38)25-8-6-5-7-9-25;1-22(33(34,35)45(37,38)39)42-24-10-16-27(17-11-24)44(28-18-12-25(13-19-28)43-29(36)30(2,3)4)26-14-8-23(9-15-26)32(7)21-40-31(5,6)20-41-32;1-21(2)29(35)42-25-11-17-28(18-12-25)43(26-13-7-23(8-14-26)31(6)20-39-30(4,5)19-40-31)27-15-9-24(10-16-27)41-22(3)32(33,34)44(36,37)38;1-20(30(31,32)42(34,35)36)39-23-8-14-26(15-9-23)41(27-16-10-24(11-17-27)40-21(2)33)25-12-6-22(7-13-25)29(5)19-37-28(3,4)18-38-29/h10-21,24-25H,5-9,22-23H2,1-4H3;8-19,22H,20-21H2,1-7H3;7-18,21-22H,19-20H2,1-6H3;6-17,20H,18-19H2,1-5H3.

What are the key properties of 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate?

2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate has a molecular weight of 2629.09 g/mol, XLogP of 25.84, 38 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-acetyloxyphenyl)-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[[4-(cyclohexanecarbonyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[[4-(2-methylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]propane-1-sulfonate;2-[4-[[4-(2,2-dimethylpropanoyloxy)phenyl]-[4-(2,5,5-trimethyl-1,4-dioxan-2-yl)phenyl]sulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate is sourced from PubChem (CID 158543025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).